2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine

C16H20Cl2N2O4S2 — CID 158169655

IUPAC2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine
SMILESNCCS(=O)(=O)c1c(Cl)cccc1Cl.NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C8H9Cl2NO2S.C8H11NO2S/c9-6-2-1-3-7(10)8(6)14(12,13)5-4-11;9-6-7-12(10,11)8-4-2-1-3-5-8/h1-3H,4-5,11H2;1-5H,6-7,9H2
InChIKeyFXHFSPIJOZLNCB-UHFFFAOYSA-N
MW439.39 g/mol
LogP2.14
Rot. Bonds6

About 2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine

2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine (PubChem CID 158169655) has the molecular formula C16H20Cl2N2O4S2 and a molecular weight of 439.39 g/mol. Its IUPAC name is 2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine.

Molecular Properties

Compound Name2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine
PubChem CID158169655
Molecular FormulaC16H20Cl2N2O4S2
Molecular Weight439.39 g/mol
Exact Mass438.02
IUPAC Name2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine
SMILESNCCS(=O)(=O)c1c(Cl)cccc1Cl.NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C8H9Cl2NO2S.C8H11NO2S/c9-6-2-1-3-7(10)8(6)14(12,13)5-4-11;9-6-7-12(10,11)8-4-2-1-3-5-8/h1-3H,4-5,11H2;1-5H,6-7,9H2
InChIKeyFXHFSPIJOZLNCB-UHFFFAOYSA-N
XLogP2.14
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoroethylsulfonylbenzene
CID 66796542
2-(benzenesulfonyl)ethyl-chloromercury
CID 13270826
6-(2,6-dichlorophenyl)sulfonyl-2,2-dimethylhexan-1-amine
CID 106714756
2-[3-(benzenesulfonyl)propyl]guanidine
CID 51131551
3-(3-chlorophenyl)sulfonylpropan-1-amine
CID 28753143
N-[2-(2,6-dichlorophenyl)sulfonylethyl]-2-methylpropan-2-amine
CID 64675930
[(E)-5-chloropent-3-enyl]sulfonylbenzene
CID 101481527
2-(triphenyl-λ4-sulfanyl)ethanamine
CID 126628928
2-[2-(2,6-dichlorophenyl)sulfonylethyl]cyclopentan-1-amine
CID 79581118
1,3-dichloro-2-(4-chlorophenyl)sulfonylbenzene
CID 101290802
1-(benzenesulfonylsulfonyl)-2,3-dichlorobenzene
CID 21259718
2-(benzenesulfonyl)-6-chloroaniline
CID 22766719

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine?
The IUPAC name of 2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine (CID 158169655) is 2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine.
What is the SMILES notation for 2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine?
The canonical SMILES for 2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine is NCCS(=O)(=O)c1c(Cl)cccc1Cl.NCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine?
The InChIKey is FXHFSPIJOZLNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2NO2S.C8H11NO2S/c9-6-2-1-3-7(10)8(6)14(12,13)5-4-11;9-6-7-12(10,11)8-4-2-1-3-5-8/h1-3H,4-5,11H2;1-5H,6-7,9H2.
What are the key properties of 2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine?
2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine has a molecular weight of 439.39 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)ethanamine;2-(2,6-dichlorophenyl)sulfonylethanamine is sourced from PubChem (CID 158169655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).